validation set

[J-You]

Hi dpmd developers,

I have some problems while using the v2.0.0-beta.3:

1. sel key seems only can assign a list, while for a str, i.e., auto or auto:factor can not be read.

2. For a certain atomic type, if its coordination number is different in the multi-systems, how could I set sel? Maybe choose the larger one?

3. How do I construct a reasonable validation set? For example, if my system contains three temperatures as 1000K, 900K, and 800K. I am not sure which of the following is more appropriate:
   Pick up the frames from three temperatures randomly, regarding other frames as training set
   Just set the frames of 800K as validation set, regarding 1000K and 900K data as training set

Thanks for your time and attention.

[njzjz]

1. The feature is newer than v2.0.0.b3.
2. sel is used by the model, and we only have one model no matter how many data sets you have.
3. The validation set should keep consistent with the training set.

[J-You]

Thanks for your reply. I have got it.